Try beta.chemspider
- 3 of 3 defined stereocentres
1-Deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol
C([C@@H]([C@@H]([C@@H](CO)O)O)O)Nc1c(c(=O)[nH]c(=O)[nH]1)[N+](=O)[O-]
InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
KSKGHNZSCSCHEQ-RPDRRWSUSA-N
CSID:394088, http://www.chemspider.com/Chemical-Structure.394088.html (accessed 06:39, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.17 (Adapted Stein & Brown method) Melting Pt (deg C): 279.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-019 (Modified Grain method) Subcooled liquid VP: 3.15E-016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.42e+005 log Kow used: -3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.209E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.55 (KowWin est) Log Kaw used: -20.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3905 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1868 (weeks ) Biowin4 (Primary Survey Model) : 3.9670 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4258 Biowin6 (MITI Non-Linear Model): 0.1168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0989 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.2E-014 Pa (3.15E-016 mm Hg) Log Koa (Koawin est ): 16.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+007 Octanol/air (Koa) model: 1.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9847 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec Half-Life = 65.486 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.55 (estimated) Volatilization from Water: Henry LC: 9.04E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+019 hours (4.722E+017 days) Half-Life from Model Lake : 1.236E+020 hours (5.152E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2e-005 2.25 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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